4-benzyl-3-{1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 457739
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1(c(n[nH]c1=O)C1CCN(Cc2nc(oc2)C)CC1)Cc1ccccc1
• Canonical SMILES: Cc1occ(n1)CN1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C19H23N5O2/c1-14-20-17(13-26-14)12-23-9-7-16(8-10-23)18-21-22-19(25)24(18)11-15-5-3-2-4-6-15/h2-6,13,16H,7-12H2,1H3,(H,22,25)
• InChIKey: PXLWXKMQVAHYDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-{1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-5-{1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl}-2H-1,2,4-triazol-3-one
• 别名: 4-benzyl-5-{1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-piperidinyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.499828
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.09356553
• LogD (pH = 7.4): 1.4721346
• Log P: 1.7458177
• 摩尔折射率: 97.6417 cm^3
• 极化性: 37.388 Å^3
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.03
• LOG S: -3.06
• 极化表面积: 79.95 Å^2
• 可自由旋转的化学键: 5